3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate

C8H17NO3S — CID 3022596

IUPAC3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate
SMILESC=CC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO3S/c1-4-6-9(2,3)7-5-8-13(10,11)12/h4H,1,5-8H2,2-3H3
InChIKeyAAXOEELKVAXGBQ-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.18
Rot. Bonds6

About 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate

3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate (PubChem CID 3022596) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate
PubChem CID3022596
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate
SMILESC=CC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO3S/c1-4-6-9(2,3)7-5-8-13(10,11)12/h4H,1,5-8H2,2-3H3
InChIKeyAAXOEELKVAXGBQ-UHFFFAOYSA-N
XLogP0.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate (CID 3022596) is 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate is C=CC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate?
The InChIKey is AAXOEELKVAXGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-4-6-9(2,3)7-5-8-13(10,11)12/h4H,1,5-8H2,2-3H3.
What are the key properties of 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate?
3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 3022596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).